Robust Classification of “Relevant” Water Molecules in Putative Protein Binding Sites-Reference-Cited by-同舟云学术

Robust Classification of “Relevant” Water Molecules in Putative Protein Binding Sites

Published:2008-01-31 Issue:4 Volume:51 Page:1063-1067
ISSN:0022-2623
Container-title:Journal of Medicinal Chemistry
language:en
Short-container-title:J. Med. Chem.

Author:

Amadasi Alessio¹,Surface J. Andrew¹,Spyrakis Francesca¹,Cozzini Pietro¹,Mozzarelli Andrea¹,Kellogg Glen E.¹

Affiliation:

1. Department of Biochemistry and Molecular Biology, University of Parma, Via G.P. Usberti 23/A, 43100 Parma, Italy, Department of General and Inorganic Chemistry, University of Parma, Via G.P. Usberti 17/A, 43100, Parma, Italy, National Institute for Biostructures and Biosystems, Viale Medaglie d’Oro 305, 00136 Roma, Italy, and Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, Virginia, 23298-0540

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/jm701023h

Reference35 articles.

1. Free Energy of Ligand Binding to Protein: Evaluation of the Contribution of Water Molecules by Computational Methods

2. Binding Mode Prediction of Cytochrome P450 and Thymidine Kinase Protein−Ligand Complexes by Consideration of Water and Rescoring in Automated Docking

3. Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 3. The Free Energy Contribution of Structural Water Molecules in HIV-1 Protease Complexes

4. Including Tightly-Bound Water Molecules in de Novo Drug Design. Exemplification through the in Silico Generation of Poly(ADP-ribose)polymerase Ligands

5. Water at biomolecular binding interfaces

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